In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMSP02019AZY
Common Name	Cer(d16:1(4E)/28:0)
Systematic Name	N-(octacosanoyl)-4E-hexadecasphingenine
Synonyms	-
Exact Mass	677.6686 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C44H87NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	PTSGKMKUHIAVMP-GVOPMEMSSA-N
InChI	InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30 -32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-14-12-10-8-6-4-2/h37,3 9,42-43,46-47H,3-36,38,40-41H2,1-2H3,(H,45,48)/b39-37+/t42-,43+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)